[4-[(2-methylmorpholin-4-yl)methyl]phenyl]-(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone;2,2,2-trifluoroacetic acid

C22H27F3N4O4 — CID 166255141

IUPAC[4-[(2-methylmorpholin-4-yl)methyl]phenyl]-(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC1CN(Cc2ccc(C(=O)N3Cc4cn[nH]c4C(C)C3)cc2)CCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O2.C2HF3O2/c1-14-10-24(13-18-9-21-22-19(14)18)20(25)17-5-3-16(4-6-17)12-23-7-8-26-15(2)11-23;3-2(4,5)1(6)7/h3-6,9,14-15H,7-8,10-13H2,1-2H3,(H,21,22);(H,6,7)
InChIKeyBLWHXLHGGQWXEG-UHFFFAOYSA-N
MW468.48 g/mol
LogP3.02
Rot. Bonds3

About [4-[(2-methylmorpholin-4-yl)methyl]phenyl]-(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone;2,2,2-trifluoroacetic acid

[4-[(2-methylmorpholin-4-yl)methyl]phenyl]-(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 166255141) has the molecular formula C22H27F3N4O4 and a molecular weight of 468.48 g/mol. Its IUPAC name is [4-[(2-methylmorpholin-4-yl)methyl]phenyl]-(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[(2-methylmorpholin-4-yl)methyl]phenyl]-(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID166255141
Molecular FormulaC22H27F3N4O4
Molecular Weight468.48 g/mol
Exact Mass468.20
IUPAC Name[4-[(2-methylmorpholin-4-yl)methyl]phenyl]-(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC1CN(Cc2ccc(C(=O)N3Cc4cn[nH]c4C(C)C3)cc2)CCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O2.C2HF3O2/c1-14-10-24(13-18-9-21-22-19(14)18)20(25)17-5-3-16(4-6-17)12-23-7-8-26-15(2)11-23;3-2(4,5)1(6)7/h3-6,9,14-15H,7-8,10-13H2,1-2H3,(H,21,22);(H,6,7)
InChIKeyBLWHXLHGGQWXEG-UHFFFAOYSA-N
XLogP3.02
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylmorpholin-4-yl)methyl]phenyl]-(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[(2-methylmorpholin-4-yl)methyl]phenyl]-(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone;2,2,2-trifluoroacetic acid (CID 166255141) is [4-[(2-methylmorpholin-4-yl)methyl]phenyl]-(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[(2-methylmorpholin-4-yl)methyl]phenyl]-(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[(2-methylmorpholin-4-yl)methyl]phenyl]-(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone;2,2,2-trifluoroacetic acid is CC1CN(Cc2ccc(C(=O)N3Cc4cn[nH]c4C(C)C3)cc2)CCO1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[(2-methylmorpholin-4-yl)methyl]phenyl]-(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is BLWHXLHGGQWXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.C2HF3O2/c1-14-10-24(13-18-9-21-22-19(14)18)20(25)17-5-3-16(4-6-17)12-23-7-8-26-15(2)11-23;3-2(4,5)1(6)7/h3-6,9,14-15H,7-8,10-13H2,1-2H3,(H,21,22);(H,6,7).
What are the key properties of [4-[(2-methylmorpholin-4-yl)methyl]phenyl]-(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone;2,2,2-trifluoroacetic acid?
[4-[(2-methylmorpholin-4-yl)methyl]phenyl]-(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 468.48 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylmorpholin-4-yl)methyl]phenyl]-(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166255141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).